REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3fk6_1_B DATA FIRST_RESID 3 DATA SEQUENCE RLDKSKVINS ALELLNEVGI EGLTTRKLAQ KLGVEQPTLY WHVKNKRALL DATA SEQUENCE DALAVEILAR HKDYSLPAAG ESWQSFLRNN AMSFRRALLR YRDGAKVHLG DATA SEQUENCE TRPDEKQYDT VETQLRFMTE NGFSLRDGLY AILAVIHFTL GAVLEQQEHT DATA SEQUENCE AALXXXXXXX XENLPPLLRE ALQIMDSDDG EQAFLHGLES LIRGFEVQLT DATA SEQUENCE AL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.295 176.300 -0.009 0.000 0.893 3 R CA 0.000 56.110 56.100 0.017 0.000 0.921 3 R CB 0.000 30.308 30.300 0.013 0.000 0.687 4 L N 4.543 125.768 121.223 0.004 0.000 2.290 4 L HA 0.473 4.809 4.340 -0.006 0.000 0.284 4 L C -1.095 175.585 176.870 -0.318 0.000 1.078 4 L CA 0.620 55.404 54.840 -0.093 0.000 0.815 4 L CB 1.042 43.114 42.059 0.022 0.000 1.162 4 L HN 0.745 nan 8.230 nan 0.000 0.435 5 D N 1.526 121.650 120.400 -0.460 0.000 2.599 5 D HA 0.230 4.866 4.640 -0.006 0.000 0.252 5 D C 0.335 176.398 176.300 -0.395 0.000 1.232 5 D CA -0.802 52.879 54.000 -0.531 0.000 0.819 5 D CB 0.984 41.691 40.800 -0.155 0.000 1.401 5 D HN 0.377 nan 8.370 nan 0.000 0.429 6 K N 0.136 120.425 120.400 -0.184 0.000 2.034 6 K HA -0.221 4.095 4.320 -0.006 0.000 0.214 6 K C 1.619 178.181 176.600 -0.065 0.000 1.051 6 K CA 2.166 58.425 56.287 -0.047 0.000 0.931 6 K CB -0.332 32.190 32.500 0.036 0.000 0.715 6 K HN 0.391 nan 8.250 nan 0.000 0.446 7 S N 0.571 116.236 115.700 -0.059 0.000 2.370 7 S HA -0.184 4.282 4.470 -0.006 0.000 0.226 7 S C 1.808 176.372 174.600 -0.060 0.000 1.033 7 S CA 1.645 59.815 58.200 -0.051 0.000 1.011 7 S CB -0.228 62.948 63.200 -0.039 0.000 0.852 7 S HN 0.372 nan 8.310 nan 0.000 0.457 8 K N 0.969 121.323 120.400 -0.077 0.000 2.148 8 K HA -0.045 4.271 4.320 -0.006 0.000 0.204 8 K C 1.822 178.379 176.600 -0.070 0.000 1.050 8 K CA 0.952 57.197 56.287 -0.070 0.000 0.942 8 K CB -0.092 32.360 32.500 -0.080 0.000 0.724 8 K HN 0.182 nan 8.250 nan 0.000 0.446 9 V N 1.372 121.235 119.914 -0.085 0.000 2.379 9 V HA -0.217 3.900 4.120 -0.006 0.000 0.245 9 V C 2.195 178.253 176.094 -0.061 0.000 1.044 9 V CA 1.491 63.752 62.300 -0.066 0.000 1.036 9 V CB -0.257 31.534 31.823 -0.054 0.000 0.664 9 V HN 0.306 nan 8.190 nan 0.000 0.453 10 I N 0.430 120.962 120.570 -0.063 0.000 2.202 10 I HA -0.187 3.980 4.170 -0.006 0.000 0.242 10 I C 2.381 178.450 176.117 -0.080 0.000 1.091 10 I CA 1.308 62.565 61.300 -0.072 0.000 1.368 10 I CB -0.516 37.444 38.000 -0.066 0.000 1.058 10 I HN 0.347 nan 8.210 nan 0.000 0.410 11 N N 0.696 119.357 118.700 -0.064 0.000 2.120 11 N HA -0.138 4.598 4.740 -0.006 0.000 0.188 11 N C 2.013 177.490 175.510 -0.054 0.000 1.024 11 N CA 1.590 54.607 53.050 -0.056 0.000 0.852 11 N CB -0.395 38.071 38.487 -0.034 0.000 1.003 11 N HN 0.236 nan 8.380 nan 0.000 0.424 12 S N 0.953 116.624 115.700 -0.048 0.000 2.368 12 S HA -0.003 4.463 4.470 -0.006 0.000 0.224 12 S C 2.152 176.724 174.600 -0.047 0.000 1.029 12 S CA 0.973 59.150 58.200 -0.038 0.000 0.988 12 S CB -0.290 62.890 63.200 -0.033 0.000 0.838 12 S HN 0.494 nan 8.310 nan 0.000 0.462 13 A N 1.681 124.465 122.820 -0.061 0.000 1.902 13 A HA -0.031 4.286 4.320 -0.006 0.000 0.217 13 A C 2.133 179.660 177.584 -0.094 0.000 1.181 13 A CA 1.181 53.177 52.037 -0.069 0.000 0.623 13 A CB -0.793 18.162 19.000 -0.075 0.000 0.818 13 A HN 0.437 nan 8.150 nan 0.000 0.443 14 L N -0.990 120.150 121.223 -0.138 0.000 2.017 14 L HA -0.222 4.114 4.340 -0.006 0.000 0.208 14 L C 2.725 179.512 176.870 -0.139 0.000 1.073 14 L CA 1.962 56.658 54.840 -0.240 0.000 0.745 14 L CB -0.534 41.313 42.059 -0.352 0.000 0.894 14 L HN 0.608 nan 8.230 nan 0.000 0.432 15 E N 0.307 120.468 120.200 -0.064 0.000 2.058 15 E HA -0.286 4.060 4.350 -0.006 0.000 0.194 15 E C 2.213 178.812 176.600 -0.000 0.000 0.997 15 E CA 1.372 57.771 56.400 -0.002 0.000 0.801 15 E CB -0.053 29.649 29.700 0.002 0.000 0.746 15 E HN 0.256 nan 8.360 nan 0.000 0.450 16 L N 0.942 122.154 121.223 -0.018 0.000 2.046 16 L HA -0.152 4.184 4.340 -0.006 0.000 0.208 16 L C 2.314 179.179 176.870 -0.009 0.000 1.077 16 L CA 1.480 56.312 54.840 -0.013 0.000 0.747 16 L CB -0.749 41.298 42.059 -0.020 0.000 0.896 16 L HN 0.298 nan 8.230 nan 0.000 0.432 17 L N 0.014 121.223 121.223 -0.023 0.000 2.042 17 L HA -0.231 4.105 4.340 -0.006 0.000 0.210 17 L C 2.181 179.064 176.870 0.023 0.000 1.076 17 L CA 2.005 56.837 54.840 -0.013 0.000 0.749 17 L CB -0.989 41.043 42.059 -0.045 0.000 0.893 17 L HN 0.427 nan 8.230 nan 0.000 0.432 18 N N -0.689 118.040 118.700 0.048 0.000 2.459 18 N HA -0.131 4.605 4.740 -0.006 0.000 0.181 18 N C 1.627 177.168 175.510 0.052 0.000 1.046 18 N CA 1.046 54.155 53.050 0.098 0.000 0.904 18 N CB 0.104 38.699 38.487 0.180 0.000 0.964 18 N HN 0.555 nan 8.380 nan 0.000 0.444 19 E N -1.191 119.027 120.200 0.030 0.000 2.127 19 E HA -0.002 4.344 4.350 -0.006 0.000 0.191 19 E C 1.139 177.745 176.600 0.010 0.000 0.964 19 E CA 1.074 57.485 56.400 0.018 0.000 0.832 19 E CB 0.412 30.119 29.700 0.011 0.000 0.790 19 E HN 0.319 nan 8.360 nan 0.000 0.465 20 V N -3.199 116.719 119.914 0.007 0.000 3.398 20 V HA 0.498 4.614 4.120 -0.006 0.000 0.298 20 V C 0.488 176.583 176.094 0.002 0.000 1.496 20 V CA 0.056 62.357 62.300 0.002 0.000 1.044 20 V CB 0.108 31.930 31.823 -0.001 0.000 0.880 20 V HN 0.231 nan 8.190 nan 0.000 0.443 21 G N 0.687 109.490 108.800 0.006 0.000 2.814 21 G HA2 -0.227 3.730 3.960 -0.006 0.000 0.677 21 G HA3 -0.227 3.730 3.960 -0.006 0.000 0.677 21 G C 0.268 175.169 174.900 0.000 0.000 1.429 21 G CA 0.025 45.129 45.100 0.005 0.000 0.868 21 G HN 0.706 nan 8.290 nan 0.000 0.553 22 I N -0.090 120.480 120.570 0.001 0.000 2.335 22 I HA -0.110 4.057 4.170 -0.006 0.000 0.251 22 I C 2.359 178.474 176.117 -0.004 0.000 1.129 22 I CA 2.556 63.854 61.300 -0.003 0.000 1.402 22 I CB -0.075 37.926 38.000 0.001 0.000 1.069 22 I HN 0.824 nan 8.210 nan 0.000 0.424 23 E N 0.218 120.416 120.200 -0.003 0.000 2.106 23 E HA -0.165 4.181 4.350 -0.006 0.000 0.192 23 E C 2.012 178.610 176.600 -0.004 0.000 0.984 23 E CA 1.106 57.504 56.400 -0.003 0.000 0.806 23 E CB -0.178 29.519 29.700 -0.005 0.000 0.750 23 E HN 0.612 nan 8.360 nan 0.000 0.458 24 G N 0.521 109.318 108.800 -0.004 0.000 2.777 24 G HA2 -0.036 3.920 3.960 -0.006 0.000 0.211 24 G HA3 -0.036 3.920 3.960 -0.006 0.000 0.211 24 G C 0.714 175.610 174.900 -0.006 0.000 1.149 24 G CA -0.404 44.694 45.100 -0.004 0.000 0.785 24 G HN 0.197 nan 8.290 nan 0.000 0.536 25 L N 3.513 124.731 121.223 -0.007 0.000 2.448 25 L HA 0.250 4.587 4.340 -0.006 0.000 0.278 25 L C 0.326 177.191 176.870 -0.008 0.000 1.201 25 L CA -0.115 54.718 54.840 -0.011 0.000 1.036 25 L CB -0.295 41.753 42.059 -0.018 0.000 1.325 25 L HN 0.157 nan 8.230 nan 0.000 0.441 26 T N -1.757 112.795 114.554 -0.004 0.000 2.918 26 T HA 0.253 4.599 4.350 -0.006 0.000 0.286 26 T C 1.174 175.879 174.700 0.008 0.000 1.026 26 T CA -0.588 61.514 62.100 0.003 0.000 1.031 26 T CB 1.769 70.638 68.868 0.003 0.000 1.046 26 T HN 0.362 nan 8.240 nan 0.000 0.479 27 T N 1.145 115.714 114.554 0.025 0.000 2.665 27 T HA -0.176 4.170 4.350 -0.006 0.000 0.268 27 T C 1.966 176.679 174.700 0.022 0.000 1.035 27 T CA 1.863 63.991 62.100 0.046 0.000 1.151 27 T CB -0.379 68.552 68.868 0.104 0.000 0.862 27 T HN 0.742 nan 8.240 nan 0.000 0.438 28 R N 0.997 121.503 120.500 0.010 0.000 2.097 28 R HA -0.186 4.150 4.340 -0.006 0.000 0.236 28 R C 2.423 178.720 176.300 -0.006 0.000 1.135 28 R CA 2.023 58.121 56.100 -0.004 0.000 0.934 28 R CB -0.225 30.070 30.300 -0.008 0.000 0.846 28 R HN 0.111 nan 8.270 nan 0.000 0.431 29 K N 0.512 120.909 120.400 -0.004 0.000 2.097 29 K HA -0.138 4.179 4.320 -0.006 0.000 0.206 29 K C 1.943 178.539 176.600 -0.007 0.000 1.049 29 K CA 1.335 57.618 56.287 -0.006 0.000 0.933 29 K CB -0.542 31.955 32.500 -0.006 0.000 0.717 29 K HN 0.264 nan 8.250 nan 0.000 0.442 30 L N 0.265 121.485 121.223 -0.007 0.000 2.046 30 L HA 0.033 4.369 4.340 -0.006 0.000 0.208 30 L C 2.051 178.915 176.870 -0.009 0.000 1.077 30 L CA 2.154 56.988 54.840 -0.010 0.000 0.747 30 L CB -1.058 40.994 42.059 -0.011 0.000 0.896 30 L HN 0.198 nan 8.230 nan 0.000 0.432 31 A N -1.059 121.757 122.820 -0.006 0.000 1.902 31 A HA -0.245 4.071 4.320 -0.006 0.000 0.217 31 A C 2.182 179.757 177.584 -0.014 0.000 1.181 31 A CA 1.781 53.811 52.037 -0.012 0.000 0.623 31 A CB -0.570 18.419 19.000 -0.019 0.000 0.818 31 A HN 0.652 nan 8.150 nan 0.000 0.443 32 Q N -0.608 119.185 119.800 -0.012 0.000 2.002 32 Q HA -0.233 4.104 4.340 -0.006 0.000 0.204 32 Q C 2.251 178.246 176.000 -0.009 0.000 0.988 32 Q CA 1.940 57.736 55.803 -0.011 0.000 0.843 32 Q CB -0.268 28.465 28.738 -0.009 0.000 0.908 32 Q HN 0.712 nan 8.270 nan 0.000 0.420 33 K N 0.777 121.172 120.400 -0.009 0.000 2.113 33 K HA -0.178 4.138 4.320 -0.006 0.000 0.208 33 K C 1.827 178.421 176.600 -0.009 0.000 1.047 33 K CA 1.174 57.456 56.287 -0.008 0.000 0.928 33 K CB -0.076 32.418 32.500 -0.010 0.000 0.716 33 K HN 0.174 nan 8.250 nan 0.000 0.446 34 L N -0.351 120.865 121.223 -0.011 0.000 2.418 34 L HA 0.090 4.426 4.340 -0.006 0.000 0.218 34 L C 0.921 177.788 176.870 -0.005 0.000 1.125 34 L CA 0.451 55.285 54.840 -0.010 0.000 0.835 34 L CB -0.091 41.960 42.059 -0.013 0.000 0.953 34 L HN 0.532 nan 8.230 nan 0.000 0.454 35 G N 1.316 110.112 108.800 -0.006 0.000 2.324 35 G HA2 -0.167 3.789 3.960 -0.006 0.000 0.292 35 G HA3 -0.167 3.789 3.960 -0.006 0.000 0.292 35 G C -0.139 174.761 174.900 -0.001 0.000 1.079 35 G CA 0.321 45.419 45.100 -0.003 0.000 1.026 35 G HN 0.337 nan 8.290 nan 0.000 0.506 36 V N -4.745 115.163 119.914 -0.009 0.000 3.232 36 V HA 0.880 4.996 4.120 -0.006 0.000 0.303 36 V C -0.301 175.768 176.094 -0.041 0.000 1.311 36 V CA -1.667 60.623 62.300 -0.016 0.000 1.061 36 V CB 2.001 33.818 31.823 -0.010 0.000 1.085 36 V HN 0.185 nan 8.190 nan 0.000 0.447 37 E N 1.262 121.420 120.200 -0.069 0.000 2.316 37 E HA 0.253 4.599 4.350 -0.006 0.000 0.275 37 E C 0.885 177.400 176.600 -0.140 0.000 1.029 37 E CA -0.046 56.295 56.400 -0.097 0.000 0.871 37 E CB 1.561 31.197 29.700 -0.106 0.000 1.022 37 E HN 0.776 nan 8.360 nan 0.000 0.418 38 Q N 2.794 122.528 119.800 -0.111 0.000 2.103 38 Q HA -0.229 4.107 4.340 -0.006 0.000 0.213 38 Q C -0.771 175.127 176.000 -0.169 0.000 1.008 38 Q CA 2.090 57.834 55.803 -0.099 0.000 0.879 38 Q CB -1.143 27.543 28.738 -0.088 0.000 0.946 38 Q HN 0.409 nan 8.270 nan 0.000 0.413 39 P HA -0.238 nan 4.420 nan 0.000 0.216 39 P C 1.508 178.420 177.300 -0.647 0.000 1.154 39 P CA 2.326 65.167 63.100 -0.432 0.000 0.865 39 P CB -0.412 31.067 31.700 -0.368 0.000 0.789 40 T N -2.767 111.285 114.554 -0.838 0.000 2.803 40 T HA -0.169 4.178 4.350 -0.006 0.000 0.269 40 T C 1.782 176.178 174.700 -0.507 0.000 1.052 40 T CA 1.120 62.412 62.100 -1.346 0.000 1.136 40 T CB -1.389 66.992 68.868 -0.811 0.000 0.864 40 T HN 0.044 nan 8.240 nan 0.000 0.467 41 L N -1.010 120.124 121.223 -0.149 0.000 2.131 41 L HA -0.036 4.300 4.340 -0.006 0.000 0.210 41 L C 2.476 179.412 176.870 0.110 0.000 1.092 41 L CA 1.378 56.266 54.840 0.080 0.000 0.759 41 L CB -0.722 41.391 42.059 0.090 0.000 0.903 41 L HN 0.224 nan 8.230 nan 0.000 0.435 42 Y N -1.436 118.760 120.300 -0.173 0.000 2.574 42 Y HA -0.179 4.365 4.550 -0.011 0.000 0.294 42 Y C 1.944 177.850 175.900 0.010 0.000 1.142 42 Y CA 0.373 58.422 58.100 -0.085 0.000 1.314 42 Y CB -0.381 38.015 38.460 -0.106 0.000 0.991 42 Y HN 0.239 nan 8.280 nan 0.000 0.555 43 W N -1.216 120.078 121.300 -0.010 0.000 2.678 43 W HA -0.057 4.605 4.660 0.003 0.000 0.256 43 W C 1.550 177.805 176.519 -0.440 0.000 1.280 43 W CA 0.946 58.138 57.345 -0.255 0.000 1.345 43 W CB -0.614 28.596 29.460 -0.416 0.000 1.118 43 W HN 0.320 nan 8.180 nan 0.000 0.629 44 H N -2.542 116.652 119.070 0.207 0.000 3.017 44 H HA 0.267 4.819 4.556 -0.008 0.000 0.255 44 H C -0.050 175.285 175.328 0.011 0.000 0.990 44 H CA 0.487 56.593 56.048 0.098 0.000 1.205 44 H CB 1.004 30.816 29.762 0.083 0.000 1.460 44 H HN -0.307 nan 8.280 nan 0.000 0.478 45 V N 2.499 122.440 119.914 0.044 0.000 2.445 45 V HA 0.067 4.183 4.120 -0.006 0.000 0.283 45 V C 1.245 177.193 176.094 -0.243 0.000 1.014 45 V CA -0.678 61.566 62.300 -0.093 0.000 0.852 45 V CB 2.440 34.183 31.823 -0.134 0.000 1.021 45 V HN 0.149 nan 8.190 nan 0.000 0.435 46 K N 3.966 124.279 120.400 -0.145 0.000 2.117 46 K HA -0.244 4.072 4.320 -0.006 0.000 0.215 46 K C 0.656 177.060 176.600 -0.326 0.000 1.053 46 K CA 2.793 59.005 56.287 -0.126 0.000 0.935 46 K CB 0.166 32.634 32.500 -0.053 0.000 0.719 46 K HN 0.965 nan 8.250 nan 0.000 0.460 47 N N -3.485 114.952 118.700 -0.439 0.000 3.261 47 N HA 0.039 4.775 4.740 -0.006 0.000 0.248 47 N C -0.414 174.879 175.510 -0.360 0.000 1.498 47 N CA -0.828 51.896 53.050 -0.544 0.000 0.884 47 N CB 0.667 39.087 38.487 -0.111 0.000 1.428 47 N HN -0.158 nan 8.380 nan 0.000 0.517 48 K N -0.661 119.615 120.400 -0.208 0.000 2.147 48 K HA -0.059 4.257 4.320 -0.006 0.000 0.205 48 K C 1.693 178.245 176.600 -0.080 0.000 1.049 48 K CA 1.171 57.390 56.287 -0.112 0.000 0.936 48 K CB -0.022 32.462 32.500 -0.026 0.000 0.722 48 K HN 0.447 nan 8.250 nan 0.000 0.446 49 R N 0.731 121.196 120.500 -0.058 0.000 2.092 49 R HA -0.016 4.321 4.340 -0.006 0.000 0.231 49 R C 1.814 178.081 176.300 -0.056 0.000 1.119 49 R CA 1.735 57.812 56.100 -0.040 0.000 0.970 49 R CB -0.684 29.605 30.300 -0.018 0.000 0.864 49 R HN 0.262 nan 8.270 nan 0.000 0.440 50 A N 0.435 123.208 122.820 -0.079 0.000 1.969 50 A HA -0.058 4.258 4.320 -0.006 0.000 0.218 50 A C 1.996 179.526 177.584 -0.090 0.000 1.169 50 A CA 1.280 53.269 52.037 -0.079 0.000 0.635 50 A CB -0.622 18.321 19.000 -0.095 0.000 0.810 50 A HN 0.369 nan 8.150 nan 0.000 0.445 51 L N -0.015 121.141 121.223 -0.112 0.000 1.994 51 L HA -0.107 4.229 4.340 -0.006 0.000 0.208 51 L C 2.270 179.088 176.870 -0.086 0.000 1.071 51 L CA 1.813 56.591 54.840 -0.102 0.000 0.745 51 L CB -0.645 41.348 42.059 -0.110 0.000 0.892 51 L HN 0.389 nan 8.230 nan 0.000 0.431 52 L N -0.406 120.770 121.223 -0.078 0.000 2.042 52 L HA -0.244 4.092 4.340 -0.006 0.000 0.210 52 L C 2.331 179.143 176.870 -0.096 0.000 1.076 52 L CA 1.465 56.259 54.840 -0.077 0.000 0.749 52 L CB -0.985 41.041 42.059 -0.055 0.000 0.893 52 L HN 0.340 nan 8.230 nan 0.000 0.432 53 D N 0.230 120.582 120.400 -0.080 0.000 2.097 53 D HA -0.164 4.473 4.640 -0.006 0.000 0.195 53 D C 2.251 178.497 176.300 -0.090 0.000 0.989 53 D CA 1.567 55.518 54.000 -0.081 0.000 0.827 53 D CB -0.105 40.667 40.800 -0.047 0.000 0.966 53 D HN 0.325 nan 8.370 nan 0.000 0.456 54 A N 0.814 123.588 122.820 -0.077 0.000 1.902 54 A HA -0.135 4.182 4.320 -0.006 0.000 0.217 54 A C 2.426 179.961 177.584 -0.081 0.000 1.181 54 A CA 0.945 52.941 52.037 -0.070 0.000 0.623 54 A CB -0.802 18.160 19.000 -0.064 0.000 0.818 54 A HN 0.201 nan 8.150 nan 0.000 0.443 55 L N -0.895 120.268 121.223 -0.101 0.000 2.046 55 L HA -0.215 4.121 4.340 -0.006 0.000 0.208 55 L C 3.146 179.944 176.870 -0.121 0.000 1.077 55 L CA 1.080 55.852 54.840 -0.115 0.000 0.747 55 L CB -0.626 41.360 42.059 -0.123 0.000 0.896 55 L HN 0.462 nan 8.230 nan 0.000 0.432 56 A N -0.168 122.525 122.820 -0.211 0.000 1.883 56 A HA -0.178 4.138 4.320 -0.006 0.000 0.217 56 A C 2.313 179.819 177.584 -0.130 0.000 1.186 56 A CA 2.023 53.784 52.037 -0.460 0.000 0.624 56 A CB -0.929 17.610 19.000 -0.769 0.000 0.822 56 A HN 0.201 nan 8.150 nan 0.000 0.444 57 V N 0.054 119.928 119.914 -0.066 0.000 2.332 57 V HA -0.253 3.863 4.120 -0.006 0.000 0.248 57 V C 2.597 178.718 176.094 0.045 0.000 1.055 57 V CA 2.466 64.780 62.300 0.024 0.000 1.038 57 V CB -0.789 31.031 31.823 -0.006 0.000 0.651 57 V HN 0.725 nan 8.190 nan 0.000 0.450 58 E N 0.401 120.605 120.200 0.007 0.000 2.106 58 E HA -0.165 4.181 4.350 -0.006 0.000 0.192 58 E C 1.935 178.573 176.600 0.062 0.000 0.984 58 E CA 1.371 57.775 56.400 0.006 0.000 0.806 58 E CB -0.335 29.341 29.700 -0.040 0.000 0.750 58 E HN 0.618 nan 8.360 nan 0.000 0.458 59 I N 0.118 120.769 120.570 0.135 0.000 2.252 59 I HA -0.256 3.911 4.170 -0.006 0.000 0.245 59 I C 2.134 178.444 176.117 0.322 0.000 1.102 59 I CA 0.854 62.346 61.300 0.320 0.000 1.385 59 I CB -0.215 38.027 38.000 0.404 0.000 1.064 59 I HN 0.170 nan 8.210 nan 0.000 0.414 60 L N 0.360 121.759 121.223 0.294 0.000 2.109 60 L HA -0.133 4.204 4.340 -0.006 0.000 0.207 60 L C 2.897 179.844 176.870 0.129 0.000 1.086 60 L CA 1.147 56.134 54.840 0.245 0.000 0.760 60 L CB -0.889 41.333 42.059 0.271 0.000 0.910 60 L HN 0.219 nan 8.230 nan 0.000 0.437 61 A N 0.567 123.434 122.820 0.079 0.000 1.940 61 A HA -0.217 4.099 4.320 -0.006 0.000 0.219 61 A C 2.418 179.977 177.584 -0.041 0.000 1.176 61 A CA 1.693 53.740 52.037 0.018 0.000 0.631 61 A CB -0.409 18.592 19.000 0.002 0.000 0.814 61 A HN 0.375 nan 8.150 nan 0.000 0.446 62 R N -2.038 118.388 120.500 -0.123 0.000 2.112 62 R HA 0.056 4.393 4.340 -0.006 0.000 0.216 62 R C 1.270 177.296 176.300 -0.458 0.000 1.080 62 R CA 1.219 57.101 56.100 -0.364 0.000 0.996 62 R CB -0.125 29.790 30.300 -0.641 0.000 0.902 62 R HN 0.664 nan 8.270 nan 0.000 0.449 63 H N -0.553 118.582 119.070 0.107 0.000 2.893 63 H HA 0.181 4.733 4.556 -0.007 0.000 0.270 63 H C -0.037 175.338 175.328 0.078 0.000 1.095 63 H CA -0.037 56.057 56.048 0.075 0.000 1.186 63 H CB 0.689 30.483 29.762 0.054 0.000 1.562 63 H HN -0.052 nan 8.280 nan 0.000 0.536 64 K N 2.780 123.284 120.400 0.173 0.000 2.291 64 K HA 0.047 4.364 4.320 -0.006 0.000 0.242 64 K C -0.252 176.426 176.600 0.130 0.000 1.098 64 K CA -0.327 56.061 56.287 0.168 0.000 1.036 64 K CB 0.330 32.945 32.500 0.191 0.000 1.655 64 K HN 0.062 nan 8.250 nan 0.000 0.432 65 D N 1.546 122.024 120.400 0.129 0.000 2.378 65 D HA -0.142 4.495 4.640 -0.006 0.000 0.227 65 D C -0.331 176.050 176.300 0.135 0.000 1.012 65 D CA 0.473 54.537 54.000 0.107 0.000 0.905 65 D CB -0.144 40.714 40.800 0.097 0.000 0.895 65 D HN 0.320 nan 8.370 nan 0.000 0.532 66 Y N -0.465 119.861 120.300 0.043 0.000 2.391 66 Y HA 0.538 5.084 4.550 -0.006 0.000 0.341 66 Y C 0.265 176.182 175.900 0.028 0.000 0.965 66 Y CA -0.835 57.285 58.100 0.034 0.000 1.067 66 Y CB 2.341 40.818 38.460 0.029 0.000 1.199 66 Y HN -0.175 nan 8.280 nan 0.000 0.450 67 S N 3.503 118.962 115.700 -0.400 0.000 3.102 67 S HA 0.331 4.797 4.470 -0.006 0.000 0.265 67 S C -0.735 173.750 174.600 -0.191 0.000 1.072 67 S CA -0.210 57.903 58.200 -0.145 0.000 0.946 67 S CB 0.343 63.512 63.200 -0.051 0.000 0.901 67 S HN 0.483 nan 8.310 nan 0.000 0.437 68 L N 4.076 125.050 121.223 -0.414 0.000 2.322 68 L HA 0.513 4.849 4.340 -0.006 0.000 0.279 68 L C -2.487 174.126 176.870 -0.428 0.000 1.036 68 L CA -2.273 52.399 54.840 -0.279 0.000 0.807 68 L CB 0.819 42.746 42.059 -0.220 0.000 1.226 68 L HN 0.075 nan 8.230 nan 0.000 0.433 69 P HA 0.149 nan 4.420 nan 0.000 0.275 69 P C -0.635 176.576 177.300 -0.148 0.000 1.227 69 P CA -0.329 62.681 63.100 -0.150 0.000 0.781 69 P CB 1.230 32.521 31.700 -0.681 0.000 0.906 70 A N 3.138 125.974 122.820 0.026 0.000 2.366 70 A HA 0.466 4.782 4.320 -0.006 0.000 0.250 70 A C 0.623 178.212 177.584 0.008 0.000 1.099 70 A CA -0.105 51.945 52.037 0.023 0.000 0.794 70 A CB -0.539 18.515 19.000 0.090 0.000 1.056 70 A HN 0.664 nan 8.150 nan 0.000 0.499 71 A N -0.239 122.591 122.820 0.016 0.000 2.546 71 A HA 0.457 4.774 4.320 -0.006 0.000 0.243 71 A C 1.562 179.185 177.584 0.066 0.000 1.063 71 A CA 0.773 52.829 52.037 0.032 0.000 0.757 71 A CB -1.152 17.865 19.000 0.029 0.000 0.991 71 A HN 2.754 nan 8.150 nan 0.000 0.503 72 G N 1.487 110.346 108.800 0.098 0.000 2.225 72 G HA2 -0.265 3.691 3.960 -0.006 0.000 0.267 72 G HA3 -0.265 3.691 3.960 -0.006 0.000 0.267 72 G C 0.094 175.085 174.900 0.152 0.000 1.024 72 G CA 0.710 45.886 45.100 0.125 0.000 0.784 72 G HN 1.228 nan 8.290 nan 0.000 0.507 73 E N 0.794 121.105 120.200 0.184 0.000 2.313 73 E HA 0.542 4.888 4.350 -0.006 0.000 0.276 73 E C 1.169 177.979 176.600 0.349 0.000 1.031 73 E CA -0.023 56.505 56.400 0.214 0.000 0.857 73 E CB 0.511 30.328 29.700 0.194 0.000 1.040 73 E HN 0.513 nan 8.360 nan 0.000 0.408 74 S N 4.589 120.433 115.700 0.240 0.000 2.584 74 S HA -0.015 4.451 4.470 -0.006 0.000 0.270 74 S C 1.276 176.100 174.600 0.373 0.000 1.346 74 S CA -0.423 57.898 58.200 0.202 0.000 1.018 74 S CB 0.304 63.489 63.200 -0.025 0.000 0.899 74 S HN 0.844 nan 8.310 nan 0.000 0.542 75 W N 1.066 122.570 121.300 0.340 0.000 2.402 75 W HA -0.096 4.560 4.660 -0.007 0.000 0.286 75 W C 1.144 177.928 176.519 0.442 0.000 1.221 75 W CA 0.859 58.473 57.345 0.449 0.000 1.257 75 W CB -1.254 28.335 29.460 0.215 0.000 1.120 75 W HN 0.642 nan 8.180 nan 0.000 0.551 76 Q N 1.592 121.080 119.800 -0.520 0.000 2.084 76 Q HA -0.190 4.147 4.340 -0.006 0.000 0.202 76 Q C 2.677 178.637 176.000 -0.067 0.000 0.978 76 Q CA 2.950 58.459 55.803 -0.491 0.000 0.844 76 Q CB -0.847 27.468 28.738 -0.705 0.000 0.898 76 Q HN 0.234 nan 8.270 nan 0.000 0.426 77 S N -0.538 115.159 115.700 -0.005 0.000 2.368 77 S HA -0.141 4.326 4.470 -0.006 0.000 0.224 77 S C 1.634 176.299 174.600 0.108 0.000 1.029 77 S CA 0.862 59.082 58.200 0.034 0.000 0.988 77 S CB -0.360 62.872 63.200 0.054 0.000 0.838 77 S HN 0.477 nan 8.310 nan 0.000 0.462 78 F N 2.176 122.228 119.950 0.169 0.000 2.126 78 F HA -0.058 4.466 4.527 -0.006 0.000 0.299 78 F C 1.733 177.658 175.800 0.210 0.000 1.096 78 F CA 1.598 59.754 58.000 0.259 0.000 1.255 78 F CB -0.494 38.774 39.000 0.446 0.000 0.997 78 F HN 0.205 nan 8.300 nan 0.000 0.479 79 L N -0.046 121.181 121.223 0.007 0.000 2.027 79 L HA -0.158 4.179 4.340 -0.006 0.000 0.206 79 L C 2.803 179.620 176.870 -0.088 0.000 1.074 79 L CA 1.576 56.347 54.840 -0.116 0.000 0.745 79 L CB -0.747 41.447 42.059 0.225 0.000 0.898 79 L HN 0.107 nan 8.230 nan 0.000 0.433 80 R N 0.315 120.790 120.500 -0.042 0.000 2.083 80 R HA -0.182 4.155 4.340 -0.006 0.000 0.237 80 R C 2.138 178.368 176.300 -0.117 0.000 1.137 80 R CA 1.789 57.857 56.100 -0.053 0.000 0.951 80 R CB -0.107 30.153 30.300 -0.066 0.000 0.851 80 R HN 0.400 nan 8.270 nan 0.000 0.434 81 N N 0.637 119.157 118.700 -0.300 0.000 2.142 81 N HA -0.140 4.596 4.740 -0.006 0.000 0.186 81 N C 1.422 176.684 175.510 -0.412 0.000 1.023 81 N CA 0.948 53.651 53.050 -0.578 0.000 0.852 81 N CB -0.504 37.126 38.487 -1.428 0.000 0.998 81 N HN 0.303 nan 8.380 nan 0.000 0.424 82 N N 1.245 119.775 118.700 -0.282 0.000 2.084 82 N HA -0.083 4.654 4.740 -0.006 0.000 0.190 82 N C 1.671 177.222 175.510 0.068 0.000 1.030 82 N CA 1.251 54.282 53.050 -0.032 0.000 0.849 82 N CB -0.171 38.160 38.487 -0.259 0.000 1.012 82 N HN 0.191 nan 8.380 nan 0.000 0.423 83 A N 1.662 124.534 122.820 0.087 0.000 1.865 83 A HA -0.144 4.173 4.320 -0.006 0.000 0.217 83 A C 2.286 180.077 177.584 0.346 0.000 1.191 83 A CA 1.463 53.684 52.037 0.306 0.000 0.623 83 A CB -0.488 18.717 19.000 0.342 0.000 0.826 83 A HN 0.174 nan 8.150 nan 0.000 0.444 84 M N -0.437 119.319 119.600 0.260 0.000 2.117 84 M HA -0.099 4.378 4.480 -0.006 0.000 0.262 84 M C 2.485 178.823 176.300 0.062 0.000 1.065 84 M CA 1.876 57.286 55.300 0.185 0.000 1.114 84 M CB -1.371 31.307 32.600 0.130 0.000 1.361 84 M HN 0.529 nan 8.290 nan 0.000 0.408 85 S N -0.056 115.694 115.700 0.084 0.000 2.383 85 S HA -0.129 4.337 4.470 -0.006 0.000 0.227 85 S C 1.755 176.444 174.600 0.148 0.000 1.026 85 S CA 0.795 59.061 58.200 0.110 0.000 0.981 85 S CB -0.297 63.011 63.200 0.180 0.000 0.818 85 S HN 0.400 nan 8.310 nan 0.000 0.472 86 F N 3.020 122.964 119.950 -0.010 0.000 2.102 86 F HA 0.038 4.561 4.527 -0.006 0.000 0.298 86 F C 2.335 178.061 175.800 -0.123 0.000 1.105 86 F CA 1.835 59.803 58.000 -0.054 0.000 1.239 86 F CB -0.834 38.142 39.000 -0.041 0.000 0.991 86 F HN 0.170 nan 8.300 nan 0.000 0.474 87 R N -0.074 120.274 120.500 -0.254 0.000 2.083 87 R HA -0.207 4.130 4.340 -0.006 0.000 0.237 87 R C 2.373 178.456 176.300 -0.362 0.000 1.137 87 R CA 1.569 57.367 56.100 -0.502 0.000 0.951 87 R CB -0.317 29.550 30.300 -0.723 0.000 0.851 87 R HN 0.073 nan 8.270 nan 0.000 0.434 88 R N 0.379 120.751 120.500 -0.214 0.000 2.081 88 R HA -0.022 4.315 4.340 -0.006 0.000 0.235 88 R C 2.127 178.338 176.300 -0.148 0.000 1.131 88 R CA 1.851 57.855 56.100 -0.160 0.000 0.960 88 R CB -0.734 29.520 30.300 -0.077 0.000 0.856 88 R HN 0.422 nan 8.270 nan 0.000 0.436 89 A N 0.141 122.916 122.820 -0.076 0.000 1.902 89 A HA -0.110 4.206 4.320 -0.006 0.000 0.217 89 A C 2.160 179.699 177.584 -0.075 0.000 1.181 89 A CA 1.327 53.369 52.037 0.007 0.000 0.623 89 A CB -0.582 18.506 19.000 0.147 0.000 0.818 89 A HN 0.292 nan 8.150 nan 0.000 0.443 90 L N -0.798 120.285 121.223 -0.234 0.000 2.141 90 L HA -0.109 4.227 4.340 -0.006 0.000 0.209 90 L C 2.249 179.010 176.870 -0.182 0.000 1.094 90 L CA 0.777 55.470 54.840 -0.245 0.000 0.763 90 L CB -0.452 41.310 42.059 -0.495 0.000 0.908 90 L HN 0.343 nan 8.230 nan 0.000 0.437 91 L N -0.484 120.599 121.223 -0.233 0.000 2.465 91 L HA -0.105 4.231 4.340 -0.006 0.000 0.224 91 L C 2.619 179.342 176.870 -0.246 0.000 1.145 91 L CA 0.152 54.863 54.840 -0.215 0.000 0.834 91 L CB -0.327 41.597 42.059 -0.224 0.000 0.944 91 L HN 0.208 nan 8.230 nan 0.000 0.451 92 R N 0.260 120.560 120.500 -0.333 0.000 2.096 92 R HA -0.115 4.221 4.340 -0.006 0.000 0.235 92 R C -0.327 175.541 176.300 -0.719 0.000 1.127 92 R CA 1.374 57.098 56.100 -0.627 0.000 0.968 92 R CB -0.138 29.558 30.300 -1.007 0.000 0.861 92 R HN 0.142 nan 8.270 nan 0.000 0.440 93 Y N -0.266 119.966 120.300 -0.114 0.000 2.485 93 Y HA 0.420 4.967 4.550 -0.006 0.000 0.345 93 Y C -0.063 175.806 175.900 -0.051 0.000 0.998 93 Y CA -1.428 56.634 58.100 -0.063 0.000 1.059 93 Y CB 1.069 39.518 38.460 -0.019 0.000 1.234 93 Y HN -0.113 nan 8.280 nan 0.000 0.461 94 R N 2.290 122.863 120.500 0.122 0.000 2.538 94 R HA -0.048 4.288 4.340 -0.006 0.000 0.282 94 R C -0.532 175.805 176.300 0.060 0.000 1.009 94 R CA 0.700 56.832 56.100 0.054 0.000 1.063 94 R CB -0.067 30.258 30.300 0.041 0.000 0.945 94 R HN 0.900 nan 8.270 nan 0.000 0.414 95 D N 2.266 122.684 120.400 0.029 0.000 3.059 95 D HA -0.184 4.453 4.640 -0.006 0.000 0.220 95 D C 1.073 177.406 176.300 0.055 0.000 1.169 95 D CA 1.390 55.407 54.000 0.028 0.000 0.902 95 D CB -1.258 39.554 40.800 0.021 0.000 1.116 95 D HN 0.878 nan 8.370 nan 0.000 0.417 96 G N 0.418 109.269 108.800 0.085 0.000 2.475 96 G HA2 -0.120 3.837 3.960 -0.006 0.000 0.220 96 G HA3 -0.120 3.837 3.960 -0.006 0.000 0.220 96 G C 1.712 176.710 174.900 0.163 0.000 1.125 96 G CA 1.732 46.921 45.100 0.148 0.000 0.755 96 G HN 0.607 nan 8.290 nan 0.000 0.565 97 A N 0.572 123.422 122.820 0.050 0.000 1.929 97 A HA 0.082 4.398 4.320 -0.006 0.000 0.216 97 A C 2.304 179.947 177.584 0.097 0.000 1.176 97 A CA 1.759 53.811 52.037 0.026 0.000 0.628 97 A CB -0.268 18.688 19.000 -0.074 0.000 0.816 97 A HN 0.368 nan 8.150 nan 0.000 0.444 98 K N -0.364 120.074 120.400 0.064 0.000 2.097 98 K HA -0.047 4.269 4.320 -0.006 0.000 0.205 98 K C 1.756 178.396 176.600 0.066 0.000 1.050 98 K CA 1.272 57.593 56.287 0.057 0.000 0.938 98 K CB -0.318 32.200 32.500 0.030 0.000 0.718 98 K HN 0.280 nan 8.250 nan 0.000 0.442 99 V N 1.135 121.085 119.914 0.061 0.000 2.594 99 V HA -0.227 3.890 4.120 -0.006 0.000 0.253 99 V C 1.978 178.059 176.094 -0.022 0.000 1.069 99 V CA 1.574 63.877 62.300 0.005 0.000 1.082 99 V CB -0.596 31.211 31.823 -0.027 0.000 0.680 99 V HN 0.379 nan 8.190 nan 0.000 0.469 100 H N -0.959 118.154 119.070 0.073 0.000 2.535 100 H HA 0.187 4.740 4.556 -0.006 0.000 0.273 100 H C 1.011 176.410 175.328 0.118 0.000 0.983 100 H CA 0.055 56.176 56.048 0.122 0.000 1.238 100 H CB 0.133 30.013 29.762 0.197 0.000 1.412 100 H HN 0.308 nan 8.280 nan 0.000 0.562 101 L N 0.382 121.714 121.223 0.182 0.000 2.525 101 L HA -0.028 4.308 4.340 -0.006 0.000 0.278 101 L C 1.589 178.519 176.870 0.100 0.000 1.218 101 L CA 0.882 55.804 54.840 0.137 0.000 0.878 101 L CB 0.445 42.559 42.059 0.091 0.000 1.127 101 L HN 0.410 nan 8.230 nan 0.000 0.492 102 G N 1.318 110.180 108.800 0.105 0.000 2.257 102 G HA2 -0.334 3.623 3.960 -0.006 0.000 0.267 102 G HA3 -0.334 3.623 3.960 -0.006 0.000 0.267 102 G C 0.456 175.402 174.900 0.077 0.000 0.984 102 G CA 0.544 45.691 45.100 0.080 0.000 0.626 102 G HN 0.787 nan 8.290 nan 0.000 0.540 103 T N -1.137 113.469 114.554 0.088 0.000 2.813 103 T HA 0.662 5.009 4.350 -0.006 0.000 0.297 103 T C 0.357 175.109 174.700 0.088 0.000 1.036 103 T CA 0.004 62.147 62.100 0.072 0.000 1.044 103 T CB 1.819 70.721 68.868 0.057 0.000 0.993 103 T HN 0.407 nan 8.240 nan 0.000 0.535 104 R N 0.979 121.526 120.500 0.078 0.000 2.867 104 R HA 0.494 4.830 4.340 -0.006 0.000 0.268 104 R C -2.869 173.493 176.300 0.104 0.000 1.014 104 R CA -2.292 53.859 56.100 0.085 0.000 0.946 104 R CB 0.632 30.978 30.300 0.076 0.000 1.208 104 R HN 0.551 nan 8.270 nan 0.000 0.477 105 P HA -0.038 nan 4.420 nan 0.000 0.260 105 P C -0.517 176.941 177.300 0.265 0.000 1.172 105 P CA 0.341 63.549 63.100 0.181 0.000 0.760 105 P CB 0.331 32.136 31.700 0.175 0.000 0.773 106 D N 1.088 121.577 120.400 0.149 0.000 2.329 106 D HA 0.009 4.645 4.640 -0.006 0.000 0.246 106 D C 1.208 177.370 176.300 -0.230 0.000 1.111 106 D CA -0.292 53.718 54.000 0.018 0.000 0.941 106 D CB 0.769 41.553 40.800 -0.027 0.000 1.169 106 D HN 0.373 nan 8.370 nan 0.000 0.441 107 E N 0.829 120.652 120.200 -0.627 0.000 2.160 107 E HA -0.229 4.117 4.350 -0.006 0.000 0.195 107 E C 1.127 177.295 176.600 -0.720 0.000 0.991 107 E CA 1.090 56.636 56.400 -1.423 0.000 0.810 107 E CB 0.197 29.425 29.700 -0.786 0.000 0.742 107 E HN 0.379 nan 8.360 nan 0.000 0.466 108 K N -0.293 119.912 120.400 -0.325 0.000 2.439 108 K HA -0.107 4.209 4.320 -0.006 0.000 0.197 108 K C 1.632 178.193 176.600 -0.065 0.000 1.041 108 K CA 0.818 57.014 56.287 -0.153 0.000 0.970 108 K CB 0.138 32.583 32.500 -0.092 0.000 0.773 108 K HN 0.226 nan 8.250 nan 0.000 0.479 109 Q N -1.222 118.563 119.800 -0.025 0.000 2.281 109 Q HA 0.059 4.395 4.340 -0.006 0.000 0.215 109 Q C 0.886 177.005 176.000 0.199 0.000 0.867 109 Q CA -0.159 55.694 55.803 0.083 0.000 0.940 109 Q CB 0.316 29.113 28.738 0.099 0.000 1.111 109 Q HN 0.194 nan 8.270 nan 0.000 0.513 110 Y N 2.404 122.708 120.300 0.007 0.000 2.062 110 Y HA -0.328 4.218 4.550 -0.006 0.000 0.276 110 Y C 1.885 177.788 175.900 0.004 0.000 1.189 110 Y CA 1.253 59.357 58.100 0.006 0.000 1.130 110 Y CB -0.695 37.768 38.460 0.005 0.000 0.959 110 Y HN 0.190 nan 8.280 nan 0.000 0.499 111 D N -0.892 119.617 120.400 0.181 0.000 2.092 111 D HA -0.155 4.482 4.640 -0.006 0.000 0.193 111 D C 2.110 178.448 176.300 0.063 0.000 0.994 111 D CA 2.169 56.224 54.000 0.092 0.000 0.828 111 D CB -0.730 40.105 40.800 0.058 0.000 0.963 111 D HN 0.320 nan 8.370 nan 0.000 0.450 112 T N 1.188 115.779 114.554 0.061 0.000 2.652 112 T HA -0.119 4.228 4.350 -0.006 0.000 0.267 112 T C 2.325 177.059 174.700 0.056 0.000 1.039 112 T CA 1.197 63.323 62.100 0.043 0.000 1.153 112 T CB -0.490 68.402 68.868 0.039 0.000 0.863 112 T HN -0.019 nan 8.240 nan 0.000 0.428 113 V N 1.362 121.319 119.914 0.071 0.000 2.407 113 V HA -0.167 3.949 4.120 -0.006 0.000 0.248 113 V C 2.556 178.673 176.094 0.039 0.000 1.055 113 V CA 1.957 64.293 62.300 0.060 0.000 1.049 113 V CB -0.667 31.188 31.823 0.053 0.000 0.662 113 V HN 0.427 nan 8.190 nan 0.000 0.455 114 E N 0.590 120.807 120.200 0.028 0.000 2.051 114 E HA -0.182 4.164 4.350 -0.006 0.000 0.192 114 E C 2.231 178.840 176.600 0.014 0.000 0.991 114 E CA 2.055 58.460 56.400 0.008 0.000 0.799 114 E CB -0.518 29.186 29.700 0.007 0.000 0.748 114 E HN 0.567 nan 8.360 nan 0.000 0.449 115 T N 0.841 115.406 114.554 0.018 0.000 2.684 115 T HA -0.211 4.136 4.350 -0.006 0.000 0.267 115 T C 1.781 176.486 174.700 0.008 0.000 1.036 115 T CA 1.721 63.825 62.100 0.006 0.000 1.148 115 T CB -0.291 68.568 68.868 -0.016 0.000 0.863 115 T HN 0.305 nan 8.240 nan 0.000 0.436 116 Q N 0.394 120.217 119.800 0.039 0.000 2.061 116 Q HA -0.034 4.303 4.340 -0.006 0.000 0.204 116 Q C 2.463 178.501 176.000 0.063 0.000 0.984 116 Q CA 1.259 57.118 55.803 0.094 0.000 0.846 116 Q CB -0.431 28.483 28.738 0.294 0.000 0.902 116 Q HN 0.459 nan 8.270 nan 0.000 0.421 117 L N 0.122 121.370 121.223 0.043 0.000 2.056 117 L HA -0.173 4.163 4.340 -0.006 0.000 0.207 117 L C 2.697 179.552 176.870 -0.025 0.000 1.078 117 L CA 1.140 55.977 54.840 -0.004 0.000 0.749 117 L CB -0.372 41.677 42.059 -0.017 0.000 0.901 117 L HN 0.186 nan 8.230 nan 0.000 0.433 118 R N -0.206 120.291 120.500 -0.005 0.000 2.081 118 R HA -0.237 4.099 4.340 -0.006 0.000 0.235 118 R C 2.388 178.688 176.300 0.000 0.000 1.131 118 R CA 1.659 57.755 56.100 -0.006 0.000 0.960 118 R CB -0.392 29.913 30.300 0.009 0.000 0.856 118 R HN 0.183 nan 8.270 nan 0.000 0.436 119 F N 0.964 120.813 119.950 -0.169 0.000 2.095 119 F HA -0.255 4.268 4.527 -0.006 0.000 0.298 119 F C 2.016 177.704 175.800 -0.186 0.000 1.104 119 F CA 1.604 59.469 58.000 -0.225 0.000 1.232 119 F CB -0.176 38.551 39.000 -0.455 0.000 0.987 119 F HN 0.020 nan 8.300 nan 0.000 0.475 120 M N 0.272 119.728 119.600 -0.241 0.000 2.117 120 M HA -0.174 4.302 4.480 -0.006 0.000 0.262 120 M C 2.436 178.636 176.300 -0.166 0.000 1.065 120 M CA 2.236 57.343 55.300 -0.322 0.000 1.114 120 M CB -2.064 30.330 32.600 -0.343 0.000 1.361 120 M HN 0.390 nan 8.290 nan 0.000 0.408 121 T N -1.743 112.741 114.554 -0.117 0.000 2.833 121 T HA -0.131 4.215 4.350 -0.006 0.000 0.269 121 T C 1.501 176.145 174.700 -0.093 0.000 1.054 121 T CA 1.386 63.443 62.100 -0.071 0.000 1.135 121 T CB -0.448 68.383 68.868 -0.060 0.000 0.869 121 T HN 0.509 nan 8.240 nan 0.000 0.466 122 E N 1.202 121.321 120.200 -0.135 0.000 2.358 122 E HA 0.035 4.382 4.350 -0.006 0.000 0.195 122 E C 1.468 177.969 176.600 -0.166 0.000 1.010 122 E CA 0.381 56.703 56.400 -0.130 0.000 0.856 122 E CB -0.052 29.587 29.700 -0.103 0.000 0.795 122 E HN 0.547 nan 8.360 nan 0.000 0.504 123 N N -0.304 118.260 118.700 -0.227 0.000 2.270 123 N HA 0.036 4.772 4.740 -0.006 0.000 0.198 123 N C 0.865 176.275 175.510 -0.167 0.000 1.117 123 N CA 0.745 53.691 53.050 -0.172 0.000 0.845 123 N CB 1.615 39.977 38.487 -0.207 0.000 0.980 123 N HN 0.286 nan 8.380 nan 0.000 0.486 124 G N 0.291 108.985 108.800 -0.177 0.000 2.284 124 G HA2 -0.199 3.757 3.960 -0.006 0.000 0.201 124 G HA3 -0.199 3.757 3.960 -0.006 0.000 0.201 124 G C -0.130 174.549 174.900 -0.367 0.000 0.998 124 G CA -0.598 44.329 45.100 -0.288 0.000 0.651 124 G HN 0.168 nan 8.290 nan 0.000 0.489 125 F N 2.839 122.595 119.950 -0.324 0.000 2.389 125 F HA 0.614 5.137 4.527 -0.005 0.000 0.337 125 F C 1.320 176.990 175.800 -0.216 0.000 1.112 125 F CA -0.024 57.797 58.000 -0.298 0.000 1.192 125 F CB 1.378 40.159 39.000 -0.365 0.000 1.185 125 F HN 0.234 nan 8.300 nan 0.000 0.552 126 S N 3.178 118.875 115.700 -0.004 0.000 2.652 126 S HA 0.224 4.690 4.470 -0.006 0.000 0.270 126 S C 1.016 175.587 174.600 -0.048 0.000 1.243 126 S CA -0.897 57.273 58.200 -0.049 0.000 0.999 126 S CB 1.070 64.224 63.200 -0.077 0.000 0.973 126 S HN 0.725 nan 8.310 nan 0.000 0.544 127 L N 1.062 122.244 121.223 -0.068 0.000 1.990 127 L HA -0.157 4.179 4.340 -0.006 0.000 0.213 127 L C 2.661 179.465 176.870 -0.109 0.000 1.072 127 L CA 2.172 56.965 54.840 -0.079 0.000 0.755 127 L CB -1.150 40.866 42.059 -0.072 0.000 0.889 127 L HN 1.007 nan 8.230 nan 0.000 0.432 128 R N -0.272 120.139 120.500 -0.149 0.000 2.094 128 R HA -0.196 4.140 4.340 -0.006 0.000 0.239 128 R C 1.921 178.036 176.300 -0.309 0.000 1.137 128 R CA 2.174 58.112 56.100 -0.270 0.000 0.943 128 R CB -0.159 29.951 30.300 -0.316 0.000 0.850 128 R HN 0.523 nan 8.270 nan 0.000 0.433 129 D N -1.088 119.204 120.400 -0.179 0.000 2.149 129 D HA -0.084 4.552 4.640 -0.006 0.000 0.201 129 D C 1.763 178.020 176.300 -0.072 0.000 0.972 129 D CA 1.413 55.368 54.000 -0.073 0.000 0.835 129 D CB -0.446 40.370 40.800 0.026 0.000 0.966 129 D HN 0.493 nan 8.370 nan 0.000 0.476 130 G N 1.369 110.101 108.800 -0.113 0.000 2.422 130 G HA2 -0.220 3.736 3.960 -0.006 0.000 0.218 130 G HA3 -0.220 3.736 3.960 -0.006 0.000 0.218 130 G C 1.647 176.381 174.900 -0.278 0.000 1.146 130 G CA 0.531 45.396 45.100 -0.391 0.000 0.769 130 G HN 0.211 nan 8.290 nan 0.000 0.547 131 L N -0.623 120.526 121.223 -0.124 0.000 2.005 131 L HA 0.040 4.376 4.340 -0.006 0.000 0.207 131 L C 2.535 179.454 176.870 0.082 0.000 1.072 131 L CA 1.487 56.316 54.840 -0.019 0.000 0.744 131 L CB -0.794 41.284 42.059 0.031 0.000 0.895 131 L HN 0.224 nan 8.230 nan 0.000 0.433 132 Y N 0.232 120.449 120.300 -0.139 0.000 2.207 132 Y HA -0.156 4.391 4.550 -0.005 0.000 0.287 132 Y C 2.612 178.390 175.900 -0.202 0.000 1.156 132 Y CA 0.727 58.762 58.100 -0.109 0.000 1.182 132 Y CB -1.424 37.009 38.460 -0.045 0.000 0.979 132 Y HN 0.347 nan 8.280 nan 0.000 0.521 133 A N 0.168 122.818 122.820 -0.284 0.000 1.877 133 A HA -0.167 4.150 4.320 -0.006 0.000 0.216 133 A C 2.380 179.727 177.584 -0.396 0.000 1.186 133 A CA 1.775 53.281 52.037 -0.885 0.000 0.620 133 A CB -1.040 17.154 19.000 -1.343 0.000 0.822 133 A HN 0.409 nan 8.150 nan 0.000 0.443 134 I N -0.320 120.101 120.570 -0.248 0.000 2.226 134 I HA -0.260 3.906 4.170 -0.006 0.000 0.245 134 I C 2.389 178.445 176.117 -0.102 0.000 1.100 134 I CA 1.139 62.371 61.300 -0.113 0.000 1.374 134 I CB -0.380 37.573 38.000 -0.079 0.000 1.057 134 I HN 0.297 nan 8.210 nan 0.000 0.413 135 L N 0.522 121.658 121.223 -0.146 0.000 2.083 135 L HA -0.204 4.132 4.340 -0.006 0.000 0.209 135 L C 2.879 179.526 176.870 -0.373 0.000 1.083 135 L CA 1.308 55.954 54.840 -0.325 0.000 0.752 135 L CB -0.730 41.139 42.059 -0.317 0.000 0.899 135 L HN 0.248 nan 8.230 nan 0.000 0.433 136 A N -0.325 122.451 122.820 -0.072 0.000 1.902 136 A HA -0.152 4.164 4.320 -0.006 0.000 0.217 136 A C 2.334 180.057 177.584 0.232 0.000 1.181 136 A CA 1.775 53.898 52.037 0.143 0.000 0.623 136 A CB -0.798 18.406 19.000 0.340 0.000 0.818 136 A HN 0.194 nan 8.150 nan 0.000 0.443 137 V N 0.198 120.256 119.914 0.239 0.000 2.343 137 V HA -0.265 3.851 4.120 -0.006 0.000 0.247 137 V C 2.422 178.701 176.094 0.308 0.000 1.051 137 V CA 2.026 64.509 62.300 0.304 0.000 1.036 137 V CB -0.662 31.308 31.823 0.244 0.000 0.654 137 V HN 0.574 nan 8.190 nan 0.000 0.451 138 I N -0.546 120.108 120.570 0.140 0.000 2.179 138 I HA -0.282 3.884 4.170 -0.006 0.000 0.242 138 I C 2.425 178.725 176.117 0.305 0.000 1.088 138 I CA 1.939 63.346 61.300 0.179 0.000 1.357 138 I CB -0.593 37.386 38.000 -0.034 0.000 1.051 138 I HN 0.411 nan 8.210 nan 0.000 0.409 139 H N -0.462 118.743 119.070 0.226 0.000 2.321 139 H HA -0.228 4.324 4.556 -0.006 0.000 0.300 139 H C 2.123 177.597 175.328 0.242 0.000 1.087 139 H CA 1.679 57.846 56.048 0.198 0.000 1.319 139 H CB -0.162 29.691 29.762 0.151 0.000 1.379 139 H HN 0.261 nan 8.280 nan 0.000 0.501 140 F N 1.850 121.965 119.950 0.276 0.000 2.095 140 F HA -0.247 4.278 4.527 -0.005 0.000 0.298 140 F C 2.253 178.227 175.800 0.290 0.000 1.104 140 F CA 1.814 59.948 58.000 0.224 0.000 1.232 140 F CB -0.795 38.300 39.000 0.157 0.000 0.987 140 F HN -0.047 nan 8.300 nan 0.000 0.475 141 T N 1.821 116.499 114.554 0.206 0.000 2.746 141 T HA -0.179 4.168 4.350 -0.006 0.000 0.267 141 T C 2.221 176.866 174.700 -0.091 0.000 1.039 141 T CA 1.777 63.932 62.100 0.091 0.000 1.142 141 T CB -0.575 68.487 68.868 0.323 0.000 0.866 141 T HN 0.259 nan 8.240 nan 0.000 0.444 142 L N 0.605 121.864 121.223 0.059 0.000 1.994 142 L HA -0.037 4.300 4.340 -0.006 0.000 0.208 142 L C 3.066 179.917 176.870 -0.031 0.000 1.071 142 L CA 1.524 56.369 54.840 0.008 0.000 0.745 142 L CB -1.093 41.054 42.059 0.147 0.000 0.892 142 L HN 0.367 nan 8.230 nan 0.000 0.431 143 G N -0.565 108.243 108.800 0.013 0.000 2.440 143 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.218 143 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.218 143 G C 1.743 176.607 174.900 -0.060 0.000 1.154 143 G CA 0.876 45.977 45.100 0.003 0.000 0.767 143 G HN 0.484 nan 8.290 nan 0.000 0.552 144 A N -0.067 122.649 122.820 -0.173 0.000 1.898 144 A HA 0.115 4.432 4.320 -0.006 0.000 0.216 144 A C 2.613 180.088 177.584 -0.183 0.000 1.181 144 A CA 1.808 53.725 52.037 -0.200 0.000 0.620 144 A CB -0.590 18.195 19.000 -0.357 0.000 0.819 144 A HN 0.254 nan 8.150 nan 0.000 0.442 145 V N 0.034 119.802 119.914 -0.244 0.000 2.307 145 V HA -0.223 3.894 4.120 -0.006 0.000 0.245 145 V C 2.568 178.582 176.094 -0.134 0.000 1.045 145 V CA 1.839 63.995 62.300 -0.240 0.000 1.024 145 V CB -0.729 30.899 31.823 -0.325 0.000 0.651 145 V HN 0.562 nan 8.190 nan 0.000 0.449 146 L N -0.479 120.687 121.223 -0.096 0.000 2.042 146 L HA -0.177 4.159 4.340 -0.006 0.000 0.210 146 L C 2.766 179.635 176.870 -0.003 0.000 1.076 146 L CA 1.461 56.277 54.840 -0.041 0.000 0.749 146 L CB -0.591 41.457 42.059 -0.018 0.000 0.893 146 L HN 0.325 nan 8.230 nan 0.000 0.432 147 E N -0.208 120.001 120.200 0.015 0.000 2.051 147 E HA -0.262 4.084 4.350 -0.006 0.000 0.192 147 E C 2.012 178.689 176.600 0.128 0.000 0.991 147 E CA 1.178 57.642 56.400 0.106 0.000 0.799 147 E CB -0.121 29.623 29.700 0.074 0.000 0.748 147 E HN 0.514 nan 8.360 nan 0.000 0.449 148 Q N 0.657 120.464 119.800 0.011 0.000 1.975 148 Q HA -0.229 4.107 4.340 -0.006 0.000 0.205 148 Q C 2.229 178.238 176.000 0.015 0.000 0.990 148 Q CA 1.880 57.677 55.803 -0.010 0.000 0.845 148 Q CB -0.030 28.659 28.738 -0.081 0.000 0.913 148 Q HN 0.287 nan 8.270 nan 0.000 0.420 149 Q N -0.131 119.655 119.800 -0.023 0.000 2.077 149 Q HA -0.250 4.086 4.340 -0.006 0.000 0.206 149 Q C 2.081 178.079 176.000 -0.003 0.000 0.989 149 Q CA 1.691 57.479 55.803 -0.025 0.000 0.853 149 Q CB -0.142 28.569 28.738 -0.045 0.000 0.907 149 Q HN 0.331 nan 8.270 nan 0.000 0.418 150 E N 0.043 120.245 120.200 0.004 0.000 2.110 150 E HA -0.185 4.161 4.350 -0.006 0.000 0.193 150 E C 1.597 178.158 176.600 -0.065 0.000 0.988 150 E CA 1.392 57.772 56.400 -0.034 0.000 0.804 150 E CB -0.032 29.637 29.700 -0.051 0.000 0.745 150 E HN 0.416 nan 8.360 nan 0.000 0.458 151 H N -1.331 117.724 119.070 -0.026 0.000 2.357 151 H HA -0.048 4.505 4.556 -0.004 0.000 0.301 151 H C 2.163 177.477 175.328 -0.023 0.000 1.082 151 H CA 2.132 58.167 56.048 -0.021 0.000 1.342 151 H CB -0.288 29.462 29.762 -0.019 0.000 1.389 151 H HN 0.329 nan 8.280 nan 0.000 0.511 152 T N -1.894 112.710 114.554 0.084 0.000 2.833 152 T HA -0.103 4.243 4.350 -0.006 0.000 0.269 152 T C 2.295 176.998 174.700 0.005 0.000 1.054 152 T CA 0.962 63.081 62.100 0.032 0.000 1.135 152 T CB -0.497 68.374 68.868 0.005 0.000 0.869 152 T HN 0.346 nan 8.240 nan 0.000 0.466 153 A N 1.910 124.725 122.820 -0.008 0.000 1.877 153 A HA 0.301 4.617 4.320 -0.006 0.000 0.216 153 A C 2.804 180.372 177.584 -0.026 0.000 1.186 153 A CA 2.071 54.095 52.037 -0.021 0.000 0.620 153 A CB -1.430 17.552 19.000 -0.029 0.000 0.822 153 A HN 0.782 nan 8.150 nan 0.000 0.443 154 A N -0.620 122.175 122.820 -0.040 0.000 1.835 154 A HA 0.331 4.648 4.320 -0.006 0.000 0.213 154 A C 1.457 179.031 177.584 -0.016 0.000 1.210 154 A CA 0.934 52.945 52.037 -0.044 0.000 0.605 154 A CB -0.730 18.217 19.000 -0.088 0.000 0.860 154 A HN 0.573 nan 8.150 nan 0.000 0.447 165 N N 0.410 119.109 118.700 -0.001 0.000 2.422 165 N HA 0.421 5.157 4.740 -0.006 0.000 0.264 165 N C -1.271 174.238 175.510 -0.001 0.000 1.063 165 N CA -0.042 53.008 53.050 -0.001 0.000 0.959 165 N CB 0.602 39.089 38.487 -0.001 0.000 1.087 165 N HN 0.486 nan 8.380 nan 0.000 0.483 166 L N 3.215 124.437 121.223 -0.002 0.000 2.309 166 L HA 0.635 4.971 4.340 -0.006 0.000 0.261 166 L C -2.048 174.820 176.870 -0.002 0.000 1.021 166 L CA -2.259 52.580 54.840 -0.002 0.000 0.823 166 L CB 1.947 44.005 42.059 -0.002 0.000 1.366 166 L HN 0.425 nan 8.230 nan 0.000 0.423 167 P HA 0.059 nan 4.420 nan 0.000 0.267 167 P C -2.005 175.292 177.300 -0.004 0.000 1.200 167 P CA -0.899 62.200 63.100 -0.003 0.000 0.772 167 P CB 0.119 31.817 31.700 -0.002 0.000 0.855 168 P HA -0.173 nan 4.420 nan 0.000 0.215 168 P C 1.282 178.577 177.300 -0.008 0.000 1.157 168 P CA 1.721 64.818 63.100 -0.006 0.000 0.874 168 P CB 0.013 31.710 31.700 -0.006 0.000 0.790 169 L N -1.481 119.737 121.223 -0.008 0.000 2.027 169 L HA -0.131 4.205 4.340 -0.006 0.000 0.206 169 L C 2.806 179.669 176.870 -0.012 0.000 1.074 169 L CA 0.891 55.724 54.840 -0.011 0.000 0.745 169 L CB -1.156 40.897 42.059 -0.010 0.000 0.898 169 L HN -0.023 nan 8.230 nan 0.000 0.433 170 L N 0.292 121.510 121.223 -0.009 0.000 2.046 170 L HA -0.184 4.152 4.340 -0.006 0.000 0.208 170 L C 2.741 179.605 176.870 -0.010 0.000 1.077 170 L CA 1.613 56.448 54.840 -0.009 0.000 0.747 170 L CB -0.645 41.411 42.059 -0.005 0.000 0.896 170 L HN 0.117 nan 8.230 nan 0.000 0.432 171 R N -0.453 120.042 120.500 -0.009 0.000 2.083 171 R HA -0.237 4.100 4.340 -0.006 0.000 0.237 171 R C 2.361 178.654 176.300 -0.011 0.000 1.137 171 R CA 2.030 58.125 56.100 -0.008 0.000 0.951 171 R CB -0.374 29.922 30.300 -0.007 0.000 0.851 171 R HN 0.608 nan 8.270 nan 0.000 0.434 172 E N -0.347 119.846 120.200 -0.013 0.000 2.051 172 E HA -0.197 4.149 4.350 -0.006 0.000 0.192 172 E C 1.839 178.427 176.600 -0.020 0.000 0.991 172 E CA 1.147 57.538 56.400 -0.016 0.000 0.799 172 E CB -0.140 29.550 29.700 -0.016 0.000 0.748 172 E HN 0.486 nan 8.360 nan 0.000 0.449 173 A N 1.273 124.080 122.820 -0.021 0.000 1.917 173 A HA -0.200 4.116 4.320 -0.006 0.000 0.219 173 A C 2.228 179.797 177.584 -0.026 0.000 1.182 173 A CA 1.384 53.405 52.037 -0.026 0.000 0.633 173 A CB -0.780 18.205 19.000 -0.025 0.000 0.819 173 A HN 0.325 nan 8.150 nan 0.000 0.448 174 L N -1.417 119.793 121.223 -0.021 0.000 2.083 174 L HA -0.225 4.111 4.340 -0.006 0.000 0.209 174 L C 2.816 179.674 176.870 -0.020 0.000 1.083 174 L CA 1.395 56.222 54.840 -0.021 0.000 0.752 174 L CB -0.471 41.580 42.059 -0.013 0.000 0.899 174 L HN 0.340 nan 8.230 nan 0.000 0.433 175 Q N -0.181 119.608 119.800 -0.018 0.000 2.167 175 Q HA -0.069 4.267 4.340 -0.006 0.000 0.202 175 Q C 2.117 178.106 176.000 -0.019 0.000 0.970 175 Q CA 1.340 57.134 55.803 -0.016 0.000 0.855 175 Q CB -0.101 28.628 28.738 -0.014 0.000 0.911 175 Q HN 0.504 nan 8.270 nan 0.000 0.438 176 I N -0.847 119.709 120.570 -0.023 0.000 2.406 176 I HA -0.187 3.979 4.170 -0.006 0.000 0.249 176 I C 1.824 177.925 176.117 -0.026 0.000 1.122 176 I CA 0.841 62.125 61.300 -0.026 0.000 1.431 176 I CB -0.128 37.852 38.000 -0.033 0.000 1.087 176 I HN 0.227 nan 8.210 nan 0.000 0.424 177 M N -0.165 119.416 119.600 -0.031 0.000 2.476 177 M HA -0.124 4.352 4.480 -0.006 0.000 0.262 177 M C 0.994 177.274 176.300 -0.033 0.000 1.079 177 M CA 1.166 56.443 55.300 -0.037 0.000 1.104 177 M CB -0.169 32.399 32.600 -0.054 0.000 1.409 177 M HN 0.126 nan 8.290 nan 0.000 0.467 178 D N -0.727 119.658 120.400 -0.025 0.000 2.348 178 D HA -0.007 4.629 4.640 -0.006 0.000 0.211 178 D C 1.944 178.234 176.300 -0.017 0.000 0.998 178 D CA 0.483 54.471 54.000 -0.020 0.000 0.873 178 D CB 0.167 40.958 40.800 -0.015 0.000 0.925 178 D HN 0.176 nan 8.370 nan 0.000 0.524 179 S N 0.610 116.300 115.700 -0.016 0.000 2.383 179 S HA -0.135 4.331 4.470 -0.006 0.000 0.229 179 S C 0.551 175.144 174.600 -0.012 0.000 1.030 179 S CA 1.637 59.830 58.200 -0.013 0.000 1.002 179 S CB 0.058 63.251 63.200 -0.011 0.000 0.829 179 S HN 0.438 nan 8.310 nan 0.000 0.467 180 D N -1.209 119.183 120.400 -0.013 0.000 2.895 180 D HA 0.208 4.845 4.640 -0.006 0.000 0.320 180 D C -0.208 176.080 176.300 -0.021 0.000 1.249 180 D CA -0.068 53.923 54.000 -0.014 0.000 0.997 180 D CB -0.234 40.563 40.800 -0.006 0.000 1.430 180 D HN 0.097 nan 8.370 nan 0.000 0.558 181 D N -1.465 118.920 120.400 -0.027 0.000 2.363 181 D HA 0.181 4.817 4.640 -0.006 0.000 0.226 181 D C 1.420 177.695 176.300 -0.041 0.000 1.020 181 D CA 0.800 54.776 54.000 -0.039 0.000 0.892 181 D CB -0.003 40.763 40.800 -0.056 0.000 0.900 181 D HN 0.937 nan 8.370 nan 0.000 0.531 182 G N 0.763 109.552 108.800 -0.019 0.000 2.205 182 G HA2 -0.276 3.680 3.960 -0.006 0.000 0.180 182 G HA3 -0.276 3.680 3.960 -0.006 0.000 0.180 182 G C 0.723 175.657 174.900 0.057 0.000 1.004 182 G CA 0.302 45.403 45.100 0.003 0.000 0.670 182 G HN 0.403 nan 8.290 nan 0.000 0.496 183 E N 0.073 120.298 120.200 0.041 0.000 2.058 183 E HA -0.215 4.131 4.350 -0.006 0.000 0.194 183 E C 2.116 178.817 176.600 0.168 0.000 0.997 183 E CA 1.703 58.161 56.400 0.097 0.000 0.801 183 E CB -0.108 29.618 29.700 0.043 0.000 0.746 183 E HN 0.648 nan 8.360 nan 0.000 0.450 184 Q N -0.217 119.646 119.800 0.106 0.000 2.084 184 Q HA -0.169 4.167 4.340 -0.006 0.000 0.202 184 Q C 2.080 178.163 176.000 0.139 0.000 0.978 184 Q CA 1.476 57.341 55.803 0.103 0.000 0.844 184 Q CB -0.188 28.581 28.738 0.053 0.000 0.898 184 Q HN 0.364 nan 8.270 nan 0.000 0.426 185 A N 0.204 123.103 122.820 0.133 0.000 1.902 185 A HA -0.200 4.117 4.320 -0.006 0.000 0.217 185 A C 1.828 179.589 177.584 0.294 0.000 1.181 185 A CA 1.306 53.439 52.037 0.161 0.000 0.623 185 A CB -0.941 18.129 19.000 0.116 0.000 0.818 185 A HN 0.614 nan 8.150 nan 0.000 0.443 186 F N 0.635 120.684 119.950 0.166 0.000 2.102 186 F HA -0.140 4.384 4.527 -0.005 0.000 0.298 186 F C 1.888 177.891 175.800 0.339 0.000 1.105 186 F CA 1.802 59.952 58.000 0.249 0.000 1.239 186 F CB -0.363 38.656 39.000 0.032 0.000 0.991 186 F HN 0.138 nan 8.300 nan 0.000 0.474 187 L N -0.612 120.682 121.223 0.118 0.000 2.083 187 L HA -0.233 4.104 4.340 -0.006 0.000 0.209 187 L C 2.497 179.326 176.870 -0.068 0.000 1.083 187 L CA 1.705 56.529 54.840 -0.026 0.000 0.752 187 L CB -1.008 41.101 42.059 0.085 0.000 0.899 187 L HN 0.272 nan 8.230 nan 0.000 0.433 188 H N -0.084 118.952 119.070 -0.056 0.000 2.326 188 H HA -0.106 4.446 4.556 -0.006 0.000 0.301 188 H C 2.143 177.361 175.328 -0.183 0.000 1.081 188 H CA 1.728 57.723 56.048 -0.087 0.000 1.334 188 H CB -0.174 29.565 29.762 -0.039 0.000 1.385 188 H HN 0.199 nan 8.280 nan 0.000 0.504 189 G N 0.458 109.195 108.800 -0.105 0.000 2.422 189 G HA2 -0.232 3.724 3.960 -0.006 0.000 0.218 189 G HA3 -0.232 3.724 3.960 -0.006 0.000 0.218 189 G C 1.656 176.031 174.900 -0.875 0.000 1.146 189 G CA 0.843 45.627 45.100 -0.526 0.000 0.769 189 G HN 0.436 nan 8.290 nan 0.000 0.547 190 L N 0.502 121.335 121.223 -0.650 0.000 2.046 190 L HA 0.054 4.390 4.340 -0.006 0.000 0.208 190 L C 2.466 179.108 176.870 -0.379 0.000 1.077 190 L CA 1.841 56.380 54.840 -0.501 0.000 0.747 190 L CB -0.454 41.333 42.059 -0.454 0.000 0.896 190 L HN 0.072 nan 8.230 nan 0.000 0.432 191 E N -0.334 119.658 120.200 -0.347 0.000 2.072 191 E HA -0.127 4.219 4.350 -0.006 0.000 0.191 191 E C 2.278 178.668 176.600 -0.349 0.000 0.985 191 E CA 1.319 57.542 56.400 -0.296 0.000 0.801 191 E CB -0.293 29.246 29.700 -0.269 0.000 0.750 191 E HN 0.523 nan 8.360 nan 0.000 0.452 192 S N 1.125 116.556 115.700 -0.449 0.000 2.370 192 S HA -0.111 4.356 4.470 -0.006 0.000 0.226 192 S C 2.119 176.463 174.600 -0.427 0.000 1.033 192 S CA 0.737 58.689 58.200 -0.415 0.000 1.011 192 S CB -0.234 62.711 63.200 -0.425 0.000 0.852 192 S HN 0.196 nan 8.310 nan 0.000 0.457 193 L N 0.849 121.752 121.223 -0.535 0.000 2.017 193 L HA -0.113 4.223 4.340 -0.006 0.000 0.208 193 L C 2.227 178.484 176.870 -1.022 0.000 1.073 193 L CA 1.316 55.697 54.840 -0.766 0.000 0.745 193 L CB -0.493 41.182 42.059 -0.640 0.000 0.894 193 L HN 0.320 nan 8.230 nan 0.000 0.432 194 I N -0.724 119.543 120.570 -0.506 0.000 2.226 194 I HA -0.304 3.862 4.170 -0.006 0.000 0.245 194 I C 2.685 178.759 176.117 -0.071 0.000 1.100 194 I CA 1.221 62.440 61.300 -0.135 0.000 1.374 194 I CB -0.339 37.633 38.000 -0.045 0.000 1.057 194 I HN 0.221 nan 8.210 nan 0.000 0.413 195 R N 0.614 121.013 120.500 -0.168 0.000 2.120 195 R HA -0.097 4.239 4.340 -0.006 0.000 0.234 195 R C 2.393 178.661 176.300 -0.054 0.000 1.123 195 R CA 1.307 57.354 56.100 -0.089 0.000 0.975 195 R CB -0.584 29.639 30.300 -0.129 0.000 0.866 195 R HN 0.463 nan 8.270 nan 0.000 0.446 196 G N 0.814 109.503 108.800 -0.184 0.000 2.404 196 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.215 196 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.215 196 G C 1.030 175.979 174.900 0.082 0.000 1.174 196 G CA 0.419 45.444 45.100 -0.125 0.000 0.780 196 G HN 0.127 nan 8.290 nan 0.000 0.537 197 F N 1.137 121.213 119.950 0.210 0.000 2.126 197 F HA 0.014 4.537 4.527 -0.007 0.000 0.299 197 F C 2.476 178.463 175.800 0.311 0.000 1.096 197 F CA 0.935 59.112 58.000 0.294 0.000 1.255 197 F CB -0.973 38.306 39.000 0.465 0.000 0.997 197 F HN 0.276 nan 8.300 nan 0.000 0.479 198 E N 0.561 121.136 120.200 0.625 0.000 2.085 198 E HA -0.166 4.181 4.350 -0.006 0.000 0.194 198 E C 2.219 178.953 176.600 0.224 0.000 0.994 198 E CA 1.465 58.160 56.400 0.493 0.000 0.801 198 E CB -0.061 29.837 29.700 0.330 0.000 0.743 198 E HN 0.194 nan 8.360 nan 0.000 0.453 199 V N 0.877 120.882 119.914 0.151 0.000 2.358 199 V HA -0.270 3.846 4.120 -0.006 0.000 0.246 199 V C 2.310 178.444 176.094 0.066 0.000 1.047 199 V CA 2.034 64.382 62.300 0.080 0.000 1.035 199 V CB -0.556 31.297 31.823 0.050 0.000 0.658 199 V HN 0.311 nan 8.190 nan 0.000 0.452 200 Q N -0.626 119.231 119.800 0.095 0.000 2.016 200 Q HA -0.199 4.138 4.340 -0.006 0.000 0.200 200 Q C 2.296 178.283 176.000 -0.021 0.000 0.978 200 Q CA 1.726 57.565 55.803 0.060 0.000 0.833 200 Q CB -0.400 28.412 28.738 0.124 0.000 0.895 200 Q HN 0.480 nan 8.270 nan 0.000 0.427 201 L N 0.674 121.852 121.223 -0.075 0.000 1.990 201 L HA -0.225 4.112 4.340 -0.006 0.000 0.213 201 L C 2.166 178.946 176.870 -0.150 0.000 1.072 201 L CA 2.111 56.791 54.840 -0.265 0.000 0.755 201 L CB -0.997 40.757 42.059 -0.509 0.000 0.889 201 L HN 0.187 nan 8.230 nan 0.000 0.432 202 T N -0.013 114.511 114.554 -0.050 0.000 2.665 202 T HA -0.247 4.099 4.350 -0.006 0.000 0.268 202 T C 1.750 176.428 174.700 -0.037 0.000 1.035 202 T CA 1.620 63.704 62.100 -0.026 0.000 1.151 202 T CB -0.638 68.240 68.868 0.015 0.000 0.862 202 T HN 0.548 nan 8.240 nan 0.000 0.438 203 A N 0.628 123.432 122.820 -0.027 0.000 2.225 203 A HA 0.292 4.608 4.320 -0.006 0.000 0.215 203 A C 0.846 178.403 177.584 -0.045 0.000 1.164 203 A CA 0.396 52.417 52.037 -0.026 0.000 0.710 203 A CB -0.817 18.176 19.000 -0.012 0.000 0.780 203 A HN 0.582 nan 8.150 nan 0.000 0.473 204 L N 0.000 121.178 121.223 -0.074 0.000 2.949 204 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 204 L CA 0.000 54.781 54.840 -0.098 0.000 0.813 204 L CB 0.000 42.012 42.059 -0.079 0.000 0.961 204 L HN 0.000 nan 8.230 nan 0.000 0.502